methyl 3-(3,4-dimethoxyphenyl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoate

C17H23NO7 — CID 68616290

IUPACmethyl 3-(3,4-dimethoxyphenyl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoate
SMILESCCOC(=O)CC(=O)NC(Cc1ccc(OC)c(OC)c1)C(=O)OC
InChIInChI=1S/C17H23NO7/c1-5-25-16(20)10-15(19)18-12(17(21)24-4)8-11-6-7-13(22-2)14(9-11)23-3/h6-7,9,12H,5,8,10H2,1-4H3,(H,18,19)
InChIKeyVBSKHRKCOUWAOZ-UHFFFAOYSA-N
MW353.37 g/mol
LogP0.86
Rot. Bonds9

About methyl 3-(3,4-dimethoxyphenyl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoate

methyl 3-(3,4-dimethoxyphenyl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoate (PubChem CID 68616290) has the molecular formula C17H23NO7 and a molecular weight of 353.37 g/mol. Its IUPAC name is methyl 3-(3,4-dimethoxyphenyl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(3,4-dimethoxyphenyl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoate
PubChem CID68616290
Molecular FormulaC17H23NO7
Molecular Weight353.37 g/mol
Exact Mass353.15
IUPAC Namemethyl 3-(3,4-dimethoxyphenyl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoate
SMILESCCOC(=O)CC(=O)NC(Cc1ccc(OC)c(OC)c1)C(=O)OC
InChIInChI=1S/C17H23NO7/c1-5-25-16(20)10-15(19)18-12(17(21)24-4)8-11-6-7-13(22-2)14(9-11)23-3/h6-7,9,12H,5,8,10H2,1-4H3,(H,18,19)
InChIKeyVBSKHRKCOUWAOZ-UHFFFAOYSA-N
XLogP0.86
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-chloro-4-(3,4-dimethoxyphenyl)butanoate
CID 82352130
methyl (2R)-2-acetamido-3-(3-acetyloxy-4-methoxyphenyl)propanoate
CID 11565804
methyl (2R)-2-[(2-chloroacetyl)amino]-3-(4-chloro-3-methoxyphenyl)propanoate
CID 69418402
ethyl 2-[[3-(3-ethoxy-3-oxopropanoyl)-4-methoxyphenyl]methyl]butanoate
CID 11727819
ethyl 4-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)butanoate
CID 139755325
ethyl 3-(4-methoxy-3-nitrophenyl)-2-(propanoylamino)propanoate
CID 5105289
methyl (2S)-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10342355
methyl 4-(3,4-dimethoxyphenyl)-2-hydroxy-3-methylbutanoate
CID 66289003
N-(1-amino-1-sulfanylidenebutan-2-yl)-2-(3,4-dimethoxyphenyl)acetamide
CID 61121082
ethyl (3R)-3-amino-5-(3,4-dimethoxyphenyl)pentanoate
CID 23533716
methyl 2-acetamido-3-(3-formyl-4-methoxyphenyl)propanoate
CID 591170
methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate
CID 10360063

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dimethoxyphenyl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoate?
The IUPAC name of methyl 3-(3,4-dimethoxyphenyl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoate (CID 68616290) is methyl 3-(3,4-dimethoxyphenyl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoate.
What is the SMILES notation for methyl 3-(3,4-dimethoxyphenyl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoate?
The canonical SMILES for methyl 3-(3,4-dimethoxyphenyl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoate is CCOC(=O)CC(=O)NC(Cc1ccc(OC)c(OC)c1)C(=O)OC.
What is the InChIKey of methyl 3-(3,4-dimethoxyphenyl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoate?
The InChIKey is VBSKHRKCOUWAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO7/c1-5-25-16(20)10-15(19)18-12(17(21)24-4)8-11-6-7-13(22-2)14(9-11)23-3/h6-7,9,12H,5,8,10H2,1-4H3,(H,18,19).
What are the key properties of methyl 3-(3,4-dimethoxyphenyl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoate?
methyl 3-(3,4-dimethoxyphenyl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoate has a molecular weight of 353.37 g/mol, XLogP of 0.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dimethoxyphenyl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoate is sourced from PubChem (CID 68616290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).